
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
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 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 23:56:26 2023
Arch:   x86_64
Pid:    48130
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.12 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  435 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Au             Pd        
                   Au     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:00:13  -178.018987
iter:   2 00:01:33  -166.646980  -1.31  -1.20
iter:   3 00:02:51  -174.448854  -1.46  -1.27
iter:   4 00:04:11  -170.002460  -1.19  -1.25
iter:   5 00:05:30  -156.236225  -0.60  -1.30
iter:   6 00:06:49  -145.258179  -1.69  -1.70
iter:   7 00:08:09  -140.455219  -1.87  -1.79
iter:   8 00:09:27  -139.506959  -2.34  -1.82
iter:   9 00:10:46  -139.756495  -2.20  -1.91
iter:  10 00:11:47  -137.988430  -2.31  -1.98
iter:  11 00:12:47  -137.755010  -3.00  -2.15
iter:  12 00:13:47  -137.610113  -2.97  -2.19
iter:  13 00:14:47  -137.549967c -3.11  -2.26
iter:  14 00:15:46  -137.421439c -3.29  -2.28
iter:  15 00:16:47  -137.409333c -3.18  -2.37
iter:  16 00:17:46  -137.524627c -3.73  -2.48
iter:  17 00:19:03  -137.387653c -3.59  -2.39
iter:  18 00:20:27  -137.360353c -3.93  -2.58
iter:  19 00:21:50  -137.367262c -3.94  -2.70
iter:  20 00:23:14  -137.351668c -4.06  -2.74
iter:  21 00:24:38  -137.353123c -4.51  -2.91
iter:  22 00:26:01  -137.342530c -4.33  -2.94
iter:  23 00:27:24  -137.350995c -5.02  -3.12
iter:  24 00:28:45  -137.338748c -4.64  -3.06
iter:  25 00:30:04  -137.337454c -4.92  -3.25
iter:  26 00:31:25  -137.337000c -5.22  -3.38
iter:  27 00:32:44  -137.336690c -5.32  -3.42
iter:  28 00:34:05  -137.336106c -5.70  -3.59
iter:  29 00:35:29  -137.339403c -5.43  -3.66
iter:  30 00:36:53  -137.335915c -5.98  -3.55
iter:  31 00:38:16  -137.335980c -6.17  -3.91
iter:  32 00:39:38  -137.335783c -6.26  -4.20c
iter:  33 00:40:54  -137.336035c -7.17  -4.29c
iter:  34 00:42:13  -137.335866c -7.18  -4.27c
iter:  35 00:43:32  -137.335932c -7.05  -4.45c
iter:  36 00:44:50  -137.335793c -7.24  -4.64c
iter:  37 00:46:08  -137.335879c -8.17c -4.57c

Converged after 37 iterations.

Dipole moment: (-157.145933, 0.215637, -0.055784) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -225.943367
Potential:      +24.461227
External:        +0.000000
XC:             +68.911539
Entropy (-ST):   -2.619368
Local:           -3.455595
--------------------------
Free energy:   -138.645563
Extrapolated:  -137.335879

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37961    1.52209
  0   358     -0.36839    1.48007
  0   359     -0.33944    1.36126
  0   360     -0.29307    1.14544

  1   357     -0.30187    1.18825
  1   358     -0.28975    1.12918
  1   359     -0.27378    1.05001
  1   360     -0.24590    0.91090


Fermi level: -0.26377

No gap

Forces in eV/Ang:
  0 Pd    0.09777   -0.04600    0.49513
  1 Pd    0.06391   -0.04382    0.47557
  2 Pd   -0.08526   -0.03891   -0.02073
  3 Pd   -0.01545    0.22415   -0.05552
  4 Pd    0.06555   -0.05270   -0.63729
  5 Pd    0.02902    0.08057   -0.39585
  6 Pd    0.02327    0.13097   -0.24388
  7 Pd   -0.13871   -0.04098   -0.25987
  8 Pd   -0.13515    0.01749   -0.02526
  9 Au   -0.03881    0.19127   -0.08451
 10 Au   -0.08181   -0.39892    0.08982
 11 Pd    0.14812   -0.09173    0.29584
 12 Pd    0.11153    0.15886   -0.11475
 13 Pd   -0.20799   -0.17234   -0.26370
 14 Pd    0.07560    0.17357   -0.04995
 15 Pd   -0.17438    0.13505    0.07427
 16 Pd   -0.03071   -0.20068    0.06943
 17 Pd   -0.00970   -0.03859    0.16427
 18 Au   -0.18196    0.23470    0.71598
 19 Pd    0.11061    0.03715    0.18280
 20 Pd    0.23302    0.00859    0.11485
 21 Au   -0.06202    0.07155    0.34039
 22 Pd   -0.09316   -0.09237   -0.43646
 23 Pd   -0.08033    0.03733   -0.28977
 24 Pd    0.06220   -0.09951    0.49552
 25 Pd    0.14874   -0.11926    0.37079
 26 Pd   -0.22007   -0.02790   -0.05927
 27 Pd    0.00430    0.08504   -0.02324
 28 Au    0.12105   -0.09972   -0.75356
 29 Pd   -0.07849   -0.05522   -0.40628
 30 Pd    0.07385    0.15873   -0.09899
 31 Pd   -0.13528   -0.10288   -0.08770
 32 Pd   -0.08978    0.05067   -0.18260
 33 Au   -0.25324    0.20563   -0.16501
 34 Pd    0.21597   -0.20159    0.20145
 35 Au    0.38233    0.13508    0.10268
 36 Pd   -0.12347    0.09942    0.03355
 37 Pd    0.12596   -0.01286   -0.06168
 38 Pd   -0.28060   -0.03478    0.04362
 39 Au    0.14240   -0.05310   -0.16894
 40 Pd    0.38140   -0.16958    0.01627
 41 Pd    0.26796   -0.08092    0.09550
 42 Pd    0.01800    0.12927    0.13921
 43 Pd   -0.25155   -0.12559    0.19153
 44 Pd   -0.15390    0.01149   -0.11348
 45 Au   -0.17469    0.01680    0.57498
 46 Au    0.04079   -0.11024    0.06637
 47 Pd    0.15572    0.11572   -0.34684

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                   
                                                   
                                                   
                                                   
                                                   
                         Au     Pd                 
                          Au             Pd        
                   Pd              Pd              
              Au    Pd      APd    Pd              
              Pd      Pd      Pd                   
        Pd             PAu            Pd           
                 Pd             Pd                 
           Pd            PAu             Pd        
                   Au      Pd      Au              
              Pd    APd     Pd     Pd              
              Pd      Pd     PPd                   
        Au             Pd             Pd           
                 Pd     Pd      Pd                 
           Pd                                      
                           Pd                      
                     Pd                            
                                                   
                                                   
                                                   
                                                   

Positions:
   0 Pd     6.290663   -0.004600   10.049513    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082463    2.194263   10.047557    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579581    4.026958   10.817313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791375    1.854619   10.813835    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287441    3.659139   11.575045    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488602    1.473820   11.599188    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975992    3.311064   12.433772    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164608    1.095224   12.432173    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.676998    2.933275   13.275021    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891446    0.752009   13.269096    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375111    2.525194   14.105915    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602919    0.357268   14.126517    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087225    2.214531   14.904845    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260086   -0.017234   14.889949    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800481    1.849562   15.730712    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570669    4.044354   15.743134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482629    1.445695   16.562036    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279916    3.660549   16.571520    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.160283    1.122793   17.446077    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984726    3.301682   17.392760    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918629    0.733741   18.205351    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.684312    2.938681   18.227905    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578791    0.357204   18.969607    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375260    2.568819   18.984275    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877479    4.387339   10.049552    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681318    6.584009   10.037079    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156472    8.425349   10.813460    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383723    6.237999   10.817063    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.883363    8.051726   11.563418    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068223    5.857532   11.598145    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571423    7.711131   12.448261    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755323    5.486324   12.449390    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271908    7.333884   13.259286    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.460376    5.150735   13.261045    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.995262    6.942217   14.117078    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.216712    4.777238   14.107201    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654097    6.605877   14.919674    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883854    4.396004   14.910152    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.355232    6.226017   15.740068    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.192719    8.422829   15.718812    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114212    5.846096   16.556720    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898054    8.053606   16.564643    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770651    5.509540   17.388400    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.538882    7.682698   17.393633    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.470310    5.131321   18.182519    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263417    7.330497   18.251364    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.182558    4.752707   19.019890    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.989237    6.973948   18.978569    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:48:07  -147.242169  -1.37
iter:   2 00:49:24  -189.072526  -1.13  -1.77
iter:   3 00:50:41  -142.793955  -1.67  -1.42
iter:   4 00:51:58  -138.625323  -2.17  -1.98
iter:   5 00:53:15  -138.020657  -2.84  -2.30
iter:   6 00:54:32  -138.169250  -2.95  -2.44
iter:   7 00:55:49  -137.809888  -3.26  -2.36
iter:   8 00:57:06  -137.733942  -4.05  -2.61
iter:   9 00:58:23  -137.712411c -3.78  -2.76
iter:  10 00:59:41  -137.704354c -4.00  -2.88
iter:  11 01:00:57  -137.701721c -4.61  -3.01
iter:  12 01:02:15  -137.697357c -4.38  -3.08
iter:  13 01:03:33  -137.730602c -4.67  -3.22
iter:  14 01:04:50  -137.697772c -4.60  -2.96
iter:  15 01:06:07  -137.697055c -5.33  -3.36
iter:  16 01:07:24  -137.696563c -5.19  -3.52
iter:  17 01:08:41  -137.696490c -5.32  -3.71
iter:  18 01:09:59  -137.696239c -5.77  -3.78
iter:  19 01:11:17  -137.695692c -6.05  -3.86
iter:  20 01:12:34  -137.696541c -6.39  -4.00
iter:  21 01:13:51  -137.695573c -6.17  -3.87
iter:  22 01:15:08  -137.695706c -6.62  -4.10c
iter:  23 01:16:26  -137.695659c -6.98  -4.26c
iter:  24 01:17:44  -137.695680c -7.12  -4.33c
iter:  25 01:18:54  -137.695757c -7.03  -4.44c
iter:  26 01:19:52  -137.695895c -7.05  -4.71c
iter:  27 01:20:50  -137.695721c -7.65c -4.71c

Converged after 27 iterations.

Dipole moment: (-151.080406, 1.692890, -0.056552) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -234.146071
Potential:      +31.471876
External:        +0.000000
XC:             +69.723382
Entropy (-ST):   -2.608986
Local:           -3.440415
--------------------------
Free energy:   -139.000214
Extrapolated:  -137.695721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38651    1.51362
  0   358     -0.37680    1.47701
  0   359     -0.34630    1.35103
  0   360     -0.30183    1.14328

  1   357     -0.30888    1.17761
  1   358     -0.29170    1.09332
  1   359     -0.28067    1.03842
  1   360     -0.25655    0.91804


Fermi level: -0.27298

No gap

Forces in eV/Ang:
  0 Pd    0.02489   -0.03270    0.16644
  1 Pd    0.05899   -0.04514    0.17755
  2 Pd    0.03765   -0.04775   -0.02746
  3 Pd    0.04599   -0.00440   -0.04515
  4 Pd   -0.08181    0.07021   -0.19562
  5 Pd   -0.08977    0.08425   -0.20261
  6 Pd   -0.10110    0.06894    0.03093
  7 Pd   -0.04468    0.09745    0.05938
  8 Pd    0.05733   -0.02143   -0.00786
  9 Au    0.13077   -0.09615   -0.16128
 10 Au    0.01431    0.17950   -0.08912
 11 Pd   -0.16015   -0.10868   -0.10301
 12 Pd   -0.03248   -0.02378    0.05228
 13 Pd    0.12775   -0.08004    0.09900
 14 Pd    0.04971    0.05517    0.05978
 15 Pd   -0.02776   -0.00392    0.00553
 16 Pd   -0.00522   -0.01785    0.02373
 17 Pd   -0.00090    0.02285   -0.07671
 18 Au    0.13231   -0.13083    0.23867
 19 Pd    0.09864   -0.03798    0.11668
 20 Pd    0.00964   -0.01923   -0.03925
 21 Au   -0.05614    0.08295    0.19830
 22 Pd   -0.02124   -0.03183   -0.16762
 23 Pd   -0.17001    0.08929   -0.05773
 24 Pd    0.03393   -0.02685    0.17384
 25 Pd    0.16509   -0.13439    0.15360
 26 Pd    0.02235   -0.02741   -0.03698
 27 Pd    0.03831   -0.04590   -0.06090
 28 Au   -0.10319    0.08571   -0.29035
 29 Pd   -0.09797    0.05074   -0.22508
 30 Pd   -0.14268    0.08650    0.02519
 31 Pd   -0.10886    0.07532    0.05787
 32 Pd    0.07504   -0.02669   -0.03420
 33 Au    0.10836   -0.12813   -0.00914
 34 Pd    0.12872    0.10203   -0.14250
 35 Au   -0.17807   -0.01502   -0.11037
 36 Pd   -0.04292   -0.01071   -0.03354
 37 Pd    0.14566   -0.05228    0.00021
 38 Pd    0.00742    0.02698    0.05348
 39 Au   -0.11296   -0.02088    0.16317
 40 Pd    0.02892   -0.01800    0.11403
 41 Pd   -0.00331   -0.00063   -0.06545
 42 Pd    0.05405   -0.02462    0.13640
 43 Pd    0.03900   -0.05507    0.14541
 44 Pd   -0.06098    0.01967   -0.00652
 45 Au   -0.06625    0.05807    0.16988
 46 Au    0.02262   -0.00679    0.02768
 47 Pd    0.05086    0.03973   -0.18474

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au            Pd           
                PPd            PPd                
           Pd            PAu            Pd        
                   Au     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PPd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
           Pd                                     
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.296315   -0.009798   10.083019    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091323    2.187621   10.081879    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581829    4.020133   10.813432    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796519    1.860145   10.806875    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279321    3.666204   11.534167    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478531    1.486186   11.563990    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964396    3.322940   12.430921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155457    1.105900   12.432330    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680278    2.931157   13.273387    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.906210    0.745552   13.247311    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374630    2.536117   14.097567    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587557    0.341647   14.122056    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086312    2.215949   14.908065    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269912   -0.031571   14.894793    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808534    1.860923   15.736590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562599    4.047530   15.745809    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481167    1.438114   16.566781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279546    3.662269   16.566683    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.171364    1.113317   17.494287    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999643    3.298094   17.411809    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926093    0.731647   18.203708    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.675848    2.950645   18.261083    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573705    0.350858   18.937543    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.352533    2.580625   18.969463    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883263    4.381403   10.083965    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705300    6.564535   10.065674    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153227    8.421280   10.807386    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388471    6.234747   10.809071    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.874158    8.059395   11.507944    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.054255    5.862175   11.559949    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556167    7.725880   12.448631    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738504    5.492652   12.454018    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278555    7.332026   13.250215    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.466634    5.140799   13.255481    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.016663    6.949106   14.105292    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.205513    4.779072   14.096630    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.645570    6.607268   14.916525    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.904871    4.389334   14.908510    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.348546    6.228340   15.747714    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182909    8.418869   15.733977    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.128016    5.839336   16.570947    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904896    8.051343   16.559310    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777673    5.510057   17.408656    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.536799    7.672644   17.416391    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.458777    5.134009   18.178664    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.250686    7.337973   18.287445    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.186396    4.748906   19.025031    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.999595    6.981880   18.946857    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:22:16  -142.147984  -1.77
iter:   2 01:23:15  -166.979501  -1.47  -1.94
iter:   3 01:24:14  -140.280898  -1.98  -1.57
iter:   4 01:25:13  -138.084489  -2.53  -2.16
iter:   5 01:26:23  -137.913978  -3.23  -2.55
iter:   6 01:27:44  -137.955777c -3.56  -2.68
iter:   7 01:29:04  -137.835145c -4.01  -2.64
iter:   8 01:30:20  -137.829811c -4.33  -2.96
iter:   9 01:31:41  -137.822373c -4.29  -3.04
iter:  10 01:33:02  -137.822049c -4.80  -3.24
iter:  11 01:34:22  -137.820928c -5.26  -3.31
iter:  12 01:35:41  -137.820917c -4.96  -3.39
iter:  13 01:37:04  -137.820198c -5.20  -3.53
iter:  14 01:38:25  -137.821771c -5.72  -3.67
iter:  15 01:39:48  -137.819939c -5.88  -3.68
iter:  16 01:41:10  -137.819742c -5.76  -3.63
iter:  17 01:42:33  -137.819554c -5.91  -3.99
iter:  18 01:43:56  -137.819724c -6.46  -4.07c
iter:  19 01:45:18  -137.819569c -6.78  -4.16c
iter:  20 01:46:33  -137.819752c -6.72  -4.22c
iter:  21 01:47:52  -137.819347c -6.81  -4.28c
iter:  22 01:49:09  -137.819640c -6.93  -4.15c
iter:  23 01:50:26  -137.819612c -7.45c -4.53c

Converged after 23 iterations.

Dipole moment: (-149.801614, 2.888664, -0.053852) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -236.551161
Potential:      +33.328377
External:        +0.000000
XC:             +70.145776
Entropy (-ST):   -2.592483
Local:           -3.446363
--------------------------
Free energy:   -139.115854
Extrapolated:  -137.819612

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39393    1.50828
  0   358     -0.38306    1.46686
  0   359     -0.35255    1.33949
  0   360     -0.31104    1.14493

  1   357     -0.31600    1.16914
  1   358     -0.29733    1.07727
  1   359     -0.28656    1.02358
  1   360     -0.26705    0.92614


Fermi level: -0.28185

No gap

Forces in eV/Ang:
  0 Pd    0.00743   -0.02727    0.00950
  1 Pd    0.05078   -0.04283    0.00342
  2 Pd    0.03019   -0.01333   -0.01444
  3 Pd    0.01937   -0.01973   -0.05223
  4 Pd   -0.06347    0.04678   -0.09382
  5 Pd   -0.05173    0.04339   -0.06036
  6 Pd   -0.06995   -0.00259    0.18944
  7 Pd   -0.00441    0.06207    0.19778
  8 Pd    0.03063   -0.02456   -0.03520
  9 Au   -0.02903   -0.03790    0.02345
 10 Au   -0.02921   -0.02991   -0.05830
 11 Pd    0.00948    0.06256   -0.12794
 12 Pd    0.01331   -0.06433    0.06815
 13 Pd    0.01735    0.06846    0.09910
 14 Pd   -0.00816   -0.06230    0.02570
 15 Pd    0.05274   -0.03515    0.03408
 16 Pd    0.07935    0.03774   -0.10134
 17 Pd    0.04953   -0.02809   -0.04270
 18 Au    0.03010   -0.00840    0.08530
 19 Pd    0.00208   -0.03156    0.04244
 20 Pd   -0.01244   -0.00219   -0.03487
 21 Au   -0.04693    0.03163    0.10160
 22 Pd    0.00524    0.01432   -0.00285
 23 Pd   -0.09265    0.07922   -0.00854
 24 Pd    0.03318    0.00310   -0.00205
 25 Pd    0.11067   -0.10514    0.04023
 26 Pd    0.02733   -0.00541   -0.05162
 27 Pd    0.01339   -0.03827   -0.02568
 28 Au   -0.04988    0.03208   -0.19261
 29 Pd   -0.05283    0.04453   -0.09586
 30 Pd   -0.08728   -0.00562    0.11989
 31 Pd    0.00246    0.07766    0.07944
 32 Pd    0.04639    0.00956    0.01797
 33 Au    0.00211    0.02387   -0.02503
 34 Pd   -0.11540    0.01545   -0.09644
 35 Au    0.01351    0.06009   -0.05080
 36 Pd    0.08017   -0.04685    0.00140
 37 Pd   -0.08276    0.01257    0.02026
 38 Pd    0.06151    0.00470    0.03686
 39 Au    0.01272   -0.00930    0.02794
 40 Pd   -0.05247   -0.01803   -0.07098
 41 Pd   -0.06431   -0.00695   -0.17150
 42 Pd    0.03599   -0.03882    0.05497
 43 Pd    0.06857   -0.00871    0.05435
 44 Pd    0.03492    0.01479    0.04131
 45 Au    0.00470   -0.05458    0.10109
 46 Au   -0.02458    0.01532   -0.01594
 47 Pd   -0.00632    0.00746   -0.02762

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
           Pd            PAu            Pd        
                   Au     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PPd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
           Pd                                     
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.300360   -0.015812   10.101575    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.102006    2.179017   10.099736    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585854    4.015441   10.809864    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800861    1.861761   10.796787    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268487    3.674548   11.500248    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468180    1.497349   11.539000    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950994    3.328287   12.452721    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150112    1.117738   12.456201    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684257    2.927267   13.267843    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.907448    0.739972   13.241515    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369759    2.532291   14.087575    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584559    0.343283   14.106242    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088837    2.209456   14.917221    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273843   -0.029460   14.907221    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811179    1.858540   15.741711    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564924    4.045346   15.752071    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490897    1.438363   16.555720    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285912    3.658787   16.560802    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177714    1.110970   17.530564    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006544    3.292918   17.426329    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929486    0.730662   18.199574    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665844    2.960005   18.290276    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571603    0.349505   18.920982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330957    2.595932   18.959989    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890441    4.378638   10.101321    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.730412    6.542124   10.085284    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153513    8.418774   10.797672    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392061    6.229271   10.802452    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.865274    8.065544   11.454300    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041259    5.869293   11.529013    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539589    7.732162   12.463776    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731260    5.504345   12.465466    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286328    7.333105   13.247455    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.466765    5.142297   13.248466    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.011349    6.951755   14.090031    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.206888    4.789081   14.086936    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.651876    6.602514   14.915869    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.902884    4.388404   14.909997    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.351515    6.229489   15.755893    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.182350    8.415639   15.741684    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.129881    5.832764   16.566934    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901488    8.048785   16.535410    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785254    5.506340   17.424868    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.542703    7.666521   17.433962    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.457641    5.137091   18.181626    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.244874    7.333642   18.319942    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.184946    4.748457   19.025465    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.004124    6.986952   18.928004    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:52:21  -138.490358  -2.12
iter:   2 01:53:39  -141.590875  -2.39  -2.35
iter:   3 01:54:57  -138.420858  -2.66  -2.02
iter:   4 01:56:16  -137.897570  -3.48  -2.42
iter:   5 01:57:33  -137.911606  -3.84  -2.99
iter:   6 01:58:50  -137.885104c -4.33  -2.91
iter:   7 02:00:07  -137.880371c -4.47  -3.13
iter:   8 02:01:23  -137.879846c -4.66  -3.29
iter:   9 02:02:39  -137.879133c -5.06  -3.42
iter:  10 02:03:55  -137.881148c -5.14  -3.47
iter:  11 02:05:10  -137.878617c -5.45  -3.52
iter:  12 02:06:25  -137.878535c -5.57  -3.71
iter:  13 02:07:40  -137.878882c -5.95  -3.85
iter:  14 02:08:55  -137.878346c -6.14  -3.95
iter:  15 02:10:11  -137.878487c -6.15  -4.01c
iter:  16 02:11:25  -137.878535c -6.46  -4.14c
iter:  17 02:12:41  -137.878256c -6.70  -4.17c
iter:  18 02:13:56  -137.878435c -7.08  -4.19c
iter:  19 02:15:12  -137.878395c -7.15  -4.27c
iter:  20 02:16:27  -137.878255c -6.99  -4.34c
iter:  21 02:17:42  -137.878396c -7.35  -4.39c
iter:  22 02:18:57  -137.878407c -7.42c -4.56c

Converged after 22 iterations.

Dipole moment: (-150.144298, 3.141940, -0.050424) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -239.440905
Potential:      +35.649877
External:        +0.000000
XC:             +70.637512
Entropy (-ST):   -2.578841
Local:           -3.435470
--------------------------
Free energy:   -139.167827
Extrapolated:  -137.878407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40110    1.49844
  0   358     -0.38935    1.45302
  0   359     -0.36228    1.33915
  0   360     -0.32176    1.14938

  1   357     -0.32467    1.16359
  1   358     -0.30736    1.07836
  1   359     -0.29446    1.01400
  1   360     -0.27667    0.92523


Fermi level: -0.29166

No gap

Forces in eV/Ang:
  0 Pd    0.00019   -0.00716    0.01723
  1 Pd    0.02404   -0.01867   -0.00447
  2 Pd   -0.00564   -0.00490   -0.01634
  3 Pd   -0.03710   -0.00534   -0.01181
  4 Pd    0.01597   -0.01712    0.01128
  5 Pd    0.02562   -0.04015    0.00171
  6 Pd    0.01268   -0.01914    0.07375
  7 Pd    0.00433   -0.02279    0.06880
  8 Pd   -0.04852    0.02508   -0.00031
  9 Au   -0.02655    0.01388    0.01777
 10 Au    0.00736    0.05521   -0.02950
 11 Pd    0.00843    0.03217   -0.09802
 12 Pd   -0.01420   -0.01456    0.10203
 13 Pd   -0.00020    0.04263    0.08976
 14 Pd    0.01232   -0.03043   -0.00171
 15 Pd    0.04190   -0.05152    0.01204
 16 Pd    0.03033    0.02370   -0.03855
 17 Pd    0.05770   -0.03357   -0.03974
 18 Au   -0.02092    0.01191    0.01156
 19 Pd   -0.04457    0.00171   -0.00699
 20 Pd   -0.01548   -0.01265   -0.00779
 21 Au   -0.02775   -0.02421    0.00483
 22 Pd    0.01142    0.04090   -0.00806
 23 Pd   -0.01818    0.02908    0.00130
 24 Pd    0.00661    0.00055   -0.01078
 25 Pd    0.03024   -0.03122   -0.01394
 26 Pd   -0.01247    0.02958   -0.02300
 27 Pd    0.00684    0.01795   -0.00024
 28 Au    0.02275   -0.02361   -0.07478
 29 Pd    0.03438   -0.00813   -0.01375
 30 Pd   -0.00049    0.00666    0.06386
 31 Pd   -0.00259    0.02167    0.03760
 32 Pd   -0.05848    0.04093    0.01947
 33 Au    0.00939    0.02865    0.02443
 34 Pd   -0.06329    0.02463   -0.08066
 35 Au   -0.05024   -0.01907   -0.01863
 36 Pd    0.03557   -0.01590    0.04869
 37 Pd   -0.04767    0.01038    0.05640
 38 Pd    0.07069   -0.00743    0.00282
 39 Au   -0.01099   -0.02033    0.01946
 40 Pd   -0.05327   -0.00981   -0.05767
 41 Pd    0.02277   -0.01636   -0.10230
 42 Pd   -0.01150   -0.00601   -0.02994
 43 Pd    0.02129    0.03850   -0.01827
 44 Pd    0.05334   -0.00579    0.04691
 45 Au    0.04625   -0.02784    0.02073
 46 Au   -0.01462    0.00730   -0.03683
 47 Pd   -0.02921   -0.00793    0.00898

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
           Pd            PAu            Pd        
                   Au     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PPd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
           Pd                                     
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.301857   -0.018462   10.111289    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108095    2.174258   10.106584    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585993    4.013207   10.806688    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797425    1.862269   10.792561    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267755    3.674566   11.490225    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468538    1.495686   11.530438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948948    3.328191   12.465792    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148552    1.118070   12.469296    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678927    2.929534   13.266515    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905570    0.740373   13.240532    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.369554    2.538897   14.081227    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583905    0.346154   14.090690    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087629    2.206702   14.932154    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275135   -0.025177   14.921135    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814125    1.855496   15.742954    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.569716    4.038850   15.755213    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496514    1.440421   16.549150    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294487    3.653905   16.554403    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.176999    1.111561   17.544758    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003752    3.291848   17.430333    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.929242    0.728678   18.197803    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.659456    2.959968   18.300231    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572031    0.353731   18.913062    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322180    2.603802   18.956463    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893331    4.377461   10.107306    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.741653    6.531747   10.090581    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151322    8.421640   10.792167    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394079    6.230324   10.800350    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.865788    8.064276   11.427881    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041682    5.869995   11.517013    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534990    7.735848   12.474796    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727755    5.509827   12.472805    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280857    7.338458   13.248272    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468132    5.145697   13.249417    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.004504    6.955707   14.075989    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.200379    4.789023   14.081857    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656694    6.599833   14.921723    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.898507    4.388922   14.917237    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360055    6.228920   15.758634    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180192    8.411961   15.746778    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.125329    5.829320   16.560088    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904778    8.045852   16.517298    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785952    5.505097   17.426317    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.545985    7.669106   17.437480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462929    5.137225   18.187664    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.248187    7.329932   18.333231    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.183206    4.748775   19.021425    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.002486    6.987852   18.921982    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:20:49  -137.997476  -2.65
iter:   2 02:22:05  -138.610726  -3.14  -2.74
iter:   3 02:23:21  -137.965394  -3.46  -2.34
iter:   4 02:24:37  -137.903721  -4.25  -2.79
iter:   5 02:25:53  -137.900637c -4.78  -3.28
iter:   6 02:27:10  -137.898825c -4.83  -3.35
iter:   7 02:28:27  -137.898164c -5.07  -3.50
iter:   8 02:29:42  -137.897771c -5.42  -3.62
iter:   9 02:30:58  -137.899337c -5.58  -3.70
iter:  10 02:32:02  -137.897330c -5.85  -3.70
iter:  11 02:33:02  -137.897656c -5.90  -3.84
iter:  12 02:34:01  -137.897652c -6.25  -4.06c
iter:  13 02:35:01  -137.897569c -6.49  -4.16c
iter:  14 02:35:59  -137.897584c -6.53  -4.30c
iter:  15 02:36:58  -137.897526c -6.93  -4.44c
iter:  16 02:37:58  -137.897434c -7.22  -4.48c
iter:  17 02:38:57  -137.897639c -7.48c -4.44c

Converged after 17 iterations.

Dipole moment: (-150.399869, 2.984966, -0.046830) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.360364
Potential:      +36.380495
External:        +0.000000
XC:             +70.789882
Entropy (-ST):   -2.574228
Local:           -3.420539
--------------------------
Free energy:   -139.184753
Extrapolated:  -137.897639

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40599    1.49433
  0   358     -0.39442    1.44940
  0   359     -0.36787    1.33744
  0   360     -0.32828    1.15205

  1   357     -0.32976    1.15928
  1   358     -0.31344    1.07886
  1   359     -0.29988    1.01123
  1   360     -0.28124    0.91822


Fermi level: -0.29763

No gap

Forces in eV/Ang:
  0 Pd   -0.00979    0.00012   -0.00448
  1 Pd   -0.00779    0.00631   -0.00868
  2 Pd    0.00697   -0.01837    0.01188
  3 Pd   -0.00404   -0.01449    0.00292
  4 Pd    0.02472   -0.02019    0.01895
  5 Pd    0.01168   -0.02026    0.00873
  6 Pd    0.00485   -0.01205    0.01735
  7 Pd    0.00789   -0.01074    0.01966
  8 Pd   -0.01582    0.03456   -0.00658
  9 Au   -0.01975    0.00632    0.00526
 10 Au   -0.00995    0.01388   -0.03021
 11 Pd    0.01383    0.02876   -0.05111
 12 Pd    0.00181   -0.01045    0.04122
 13 Pd   -0.02359    0.02962    0.04006
 14 Pd    0.00545   -0.01845   -0.00016
 15 Pd    0.02048   -0.01407    0.02437
 16 Pd   -0.00725    0.01415   -0.01640
 17 Pd    0.00399   -0.01195    0.00280
 18 Au   -0.01510   -0.00800    0.02024
 19 Pd   -0.01361    0.00088    0.00610
 20 Pd   -0.00642   -0.00996   -0.00423
 21 Au   -0.02332   -0.00427   -0.02811
 22 Pd    0.00102    0.01616   -0.01372
 23 Pd    0.00651    0.00259    0.00871
 24 Pd   -0.00394    0.00238   -0.01440
 25 Pd   -0.00158    0.00409   -0.03155
 26 Pd    0.00771    0.00113    0.00154
 27 Pd    0.02017    0.00535    0.01706
 28 Au    0.01664   -0.01456   -0.04225
 29 Pd    0.01761   -0.00813    0.00869
 30 Pd    0.01873   -0.01269    0.01372
 31 Pd    0.01646   -0.00511    0.00503
 32 Pd   -0.03779    0.02010   -0.00047
 33 Au   -0.02263    0.01626   -0.00621
 34 Pd   -0.03726    0.00499   -0.04536
 35 Au   -0.00347   -0.00296   -0.03414
 36 Pd    0.01587   -0.00806    0.02818
 37 Pd   -0.02471    0.01644    0.03433
 38 Pd    0.01563   -0.01808    0.02036
 39 Au    0.00797   -0.00180    0.00963
 40 Pd   -0.01018    0.01593   -0.03167
 41 Pd    0.01390   -0.00490   -0.01849
 42 Pd   -0.00258   -0.00035   -0.02288
 43 Pd    0.01637    0.00842   -0.00835
 44 Pd    0.00296    0.00070    0.00059
 45 Au    0.01355    0.01476   -0.00951
 46 Au    0.00168   -0.01130   -0.02008
 47 Pd    0.00424   -0.00292   -0.00569

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
           Pd            PAu            Pd        
                   Au     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd    PPd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
           Pd                                     
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.301084   -0.019420   10.114308    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.109020    2.173559   10.108385    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587314    4.009716   10.807421    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796460    1.860420   10.791429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270342    3.672318   11.488378    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469493    1.493265   11.527876    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948229    3.326973   12.472146    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148903    1.117491   12.476177    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675874    2.934695   13.265010    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.902879    0.740798   13.240200    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367912    2.542718   14.074794    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585038    0.350526   14.079007    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087638    2.204271   14.941850    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272663   -0.020265   14.930730    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.815857    1.852339   15.743639    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573640    4.035348   15.759678    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497116    1.442787   16.544992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297204    3.651062   16.552895    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.175426    1.110016   17.553367    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001899    3.291377   17.433185    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.928509    0.726717   18.196510    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654082    2.960088   18.300500    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572079    0.356755   18.907943    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319592    2.606905   18.956241    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893858    4.377300   10.108073    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.745634    6.528550   10.088763    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.151989    8.422208   10.790605    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397688    6.230919   10.801795    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.867517    8.062497   11.412504    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.043324    5.869483   11.513346    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535403    7.735476   12.479898    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728582    5.511073   12.475825    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274893    7.342445   13.248098    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.465565    5.148391   13.248362    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997990    6.957730   14.065314    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.197952    4.789007   14.075080    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660101    6.597870   14.926862    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894510    4.391138   14.923754    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364243    6.226369   15.762696    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.180444    8.410671   15.750165    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123154    5.830440   16.554333    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907362    8.044382   16.509432    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786277    5.504546   17.424629    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.549383    7.670367   17.438415    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.464199    5.137565   18.189150    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.250300    7.331244   18.336963    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.183092    4.747171   19.017822    ( 0.0000,  0.0000,  0.0000)
  47 Pd     9.003150    6.988028   18.918273    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:40:52  -138.140592  -3.08
iter:   2 02:42:14  -143.007853  -2.53  -2.53
iter:   3 02:43:35  -138.010261  -2.97  -1.92
iter:   4 02:44:57  -137.909640  -3.81  -2.80
iter:   5 02:46:18  -137.904849c -4.64  -3.40
iter:   6 02:47:40  -137.903722c -5.16  -3.55
iter:   7 02:49:01  -137.903461c -5.41  -3.64
iter:   8 02:50:24  -137.903084c -5.72  -3.81
iter:   9 02:51:47  -137.904236c -6.07  -3.85
iter:  10 02:53:10  -137.903148c -6.19  -3.86
iter:  11 02:54:32  -137.903417c -6.20  -4.07c
iter:  12 02:55:51  -137.903223c -6.68  -4.25c
iter:  13 02:57:10  -137.903329c -6.92  -4.31c
iter:  14 02:58:31  -137.903195c -7.15  -4.37c
iter:  15 02:59:52  -137.903394c -7.16  -4.52c
iter:  16 03:01:13  -137.903117c -7.41c -4.46c

Converged after 16 iterations.

Dipole moment: (-150.595285, 2.656279, -0.047838) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.647005
Potential:      +36.610942
External:        +0.000000
XC:             +70.847217
Entropy (-ST):   -2.573789
Local:           -3.427376
--------------------------
Free energy:   -139.190011
Extrapolated:  -137.903117

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40732    1.49250
  0   358     -0.39686    1.45187
  0   359     -0.36970    1.33749
  0   360     -0.33091    1.15602

  1   357     -0.33088    1.15587
  1   358     -0.31528    1.07898
  1   359     -0.30209    1.01319
  1   360     -0.28145    0.91023


Fermi level: -0.29945

No gap

Forces in eV/Ang:
  0 Pd    0.00370   -0.00188    0.00472
  1 Pd   -0.00795    0.00331    0.00336
  2 Pd    0.00393   -0.00309    0.00827
  3 Pd   -0.00447   -0.00025    0.01173
  4 Pd    0.01169   -0.01026    0.01265
  5 Pd    0.00448   -0.01641    0.00730
  6 Pd    0.01898   -0.00615    0.00051
  7 Pd    0.00291   -0.00816    0.00182
  8 Pd   -0.02357    0.01714    0.01729
  9 Au    0.01193    0.00249    0.00762
 10 Au   -0.00594    0.00836   -0.00155
 11 Pd   -0.01334   -0.00251   -0.02246
 12 Pd   -0.00363    0.00120    0.02373
 13 Pd   -0.01259    0.00695    0.02148
 14 Pd    0.00591   -0.00581   -0.01895
 15 Pd   -0.00038   -0.00306   -0.00193
 16 Pd   -0.01403    0.00729   -0.00541
 17 Pd   -0.00398   -0.00820   -0.00668
 18 Au   -0.01576    0.00115    0.01547
 19 Pd   -0.01091   -0.00069    0.00733
 20 Pd    0.00664   -0.00929    0.00637
 21 Au    0.00522   -0.00249   -0.01967
 22 Pd   -0.00389    0.00486   -0.01513
 23 Pd   -0.01138   -0.00608    0.00881
 24 Pd    0.00388   -0.00863    0.00716
 25 Pd    0.01318   -0.00843   -0.01242
 26 Pd   -0.00258    0.00229    0.00655
 27 Pd    0.00375   -0.00303    0.01014
 28 Au    0.01454   -0.01166    0.00494
 29 Pd    0.01886   -0.00471    0.01164
 30 Pd    0.00219   -0.01025    0.00123
 31 Pd    0.00206    0.00031    0.00196
 32 Pd   -0.02334    0.00940    0.02218
 33 Au   -0.01410    0.00704    0.00977
 34 Pd    0.00860    0.01447   -0.02539
 35 Au   -0.00321    0.00170   -0.00534
 36 Pd   -0.00941    0.00480    0.00493
 37 Pd    0.00184    0.00881    0.01083
 38 Pd    0.00340   -0.00670    0.00043
 39 Au    0.00464    0.00033   -0.01312
 40 Pd    0.00181    0.01303   -0.01593
 41 Pd    0.01574   -0.00052   -0.01710
 42 Pd   -0.00409    0.01238   -0.01362
 43 Pd   -0.00334    0.00155    0.00275
 44 Pd   -0.00562    0.00425    0.00731
 45 Au    0.00821   -0.00267   -0.00086
 46 Au    0.00801    0.00661   -0.00387
 47 Pd    0.01332   -0.00149   -0.01076

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.281    34.280   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    134.179   134.179   1.2% |
Hamiltonian:                                20.386     0.099   0.0% |
 Atomic:                                     3.854     2.575   0.0% |
  XC Correction:                             1.279     1.279   0.0% |
 Calculate atomic Hamiltonians:             11.661    11.661   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 4.699     4.699   0.0% |
LCAO initialization:                       133.759     0.392   0.0% |
 LCAO eigensolver:                           7.351     0.005   0.0% |
  Calculate projections:                     0.068     0.068   0.0% |
  DenseAtomicCorrection:                     0.075     0.075   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           0.768     0.768   0.0% |
  Potential matrix:                          6.326     6.326   0.1% |
  Sum over cells:                            0.088     0.088   0.0% |
 LCAO to grid:                             124.489   124.489   1.1% |
 Set positions (LCAO WFS):                   1.527     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.873     0.873   0.0% |
  ST tci:                                    0.271     0.271   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                1.020     1.020   0.0% |
Redistribute:                                0.050     0.050   0.0% |
SCF-cycle:                               10738.214   275.642   2.5% ||
 Davidson:                                9156.607  1728.086  15.6% |-----|
  Apply H:                                 907.822   888.291   8.0% |--|
   HMM T:                                   19.531    19.531   0.2% |
  Subspace diag:                          1540.176     0.044   0.0% |
   calc_h_matrix:                         1151.159   250.358   2.3% ||
    Apply H:                               900.801   881.154   7.9% |--|
     HMM T:                                 19.647    19.647   0.2% |
   diagonalize:                             23.619    23.619   0.2% |
   rotate_psi:                             365.354   365.354   3.3% ||
  calc. matrices:                         3359.104  1520.182  13.7% |----|
   Apply H:                               1838.923  1799.120  16.2% |-----|
    HMM T:                                  39.803    39.803   0.4% |
  diagonalize:                             906.006   906.006   8.2% |--|
  rotate_psi:                              715.413   715.413   6.4% |--|
 Density:                                  824.874     0.009   0.0% |
  Atomic density matrices:                   2.088     2.088   0.0% |
  Mix:                                     339.431   339.431   3.1% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          483.213   483.205   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              450.592     2.132   0.0% |
  Atomic:                                   65.372    35.302   0.3% |
   XC Correction:                           30.070    30.070   0.3% |
  Calculate atomic Hamiltonians:           270.913   270.913   2.4% ||
  Communicate:                               1.444     1.444   0.0% |
  Poisson:                                   1.218     1.218   0.0% |
  XC 3D grid:                              109.514   109.514   1.0% |
 Orthonormalize:                            30.499     0.003   0.0% |
  calc_s_matrix:                             5.371     5.371   0.0% |
  inverse-cholesky:                          0.367     0.367   0.0% |
  projections:                              16.803    16.803   0.2% |
  rotate_psi_s:                              7.955     7.955   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.191    49.191   0.4% |
-------------------------------------------------------------------
Total:                                             11111.081 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 03:01:37 2023
